N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine

C11H23NOS — CID 62991070

IUPACN-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine
SMILESCCC(C)NCCSC1CCOCC1
InChIInChI=1S/C11H23NOS/c1-3-10(2)12-6-9-14-11-4-7-13-8-5-11/h10-12H,3-9H2,1-2H3
InChIKeyQGEDOMDVUNYQIF-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.29
Rot. Bonds6

About N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine

N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine (PubChem CID 62991070) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine
PubChem CID62991070
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC NameN-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine
SMILESCCC(C)NCCSC1CCOCC1
InChIInChI=1S/C11H23NOS/c1-3-10(2)12-6-9-14-11-4-7-13-8-5-11/h10-12H,3-9H2,1-2H3
InChIKeyQGEDOMDVUNYQIF-UHFFFAOYSA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine?
The IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine (CID 62991070) is N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine.
What is the SMILES notation for N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine?
The canonical SMILES for N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine is CCC(C)NCCSC1CCOCC1.
What is the InChIKey of N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine?
The InChIKey is QGEDOMDVUNYQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-3-10(2)12-6-9-14-11-4-7-13-8-5-11/h10-12H,3-9H2,1-2H3.
What are the key properties of N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine?
N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine has a molecular weight of 217.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-ylsulfanyl)ethyl]butan-2-amine is sourced from PubChem (CID 62991070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).